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COMGENEX-ZINC00746468

 MMsINC code: MMs01127093
Type: Neutral
Formula: C21H23Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1cc(C(=O)NC(C)C)c(N2CCCC2)cc1
InChI:   InChI=1/C21H23Cl2N3O2/c1-13(2)24-21(28)17-12-15(6-8-19(17)26-9-3-4-10-26)25-20(27)16-7-5-14(22)11-18(16)23/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.34 g/mol  logS: -6.10379  SlogP: 4.9841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582686  Sterimol/B1: 2.11904  Sterimol/B2: 3.30083  Sterimol/B3: 4.85079
  Sterimol/B4: 9.73844  Sterimol/L: 17.9091 
 
 Surface and Volume Properties
  Accessible surface: 686.622  Positive charged surface: 393.999  Negative charged surface: 292.623  Volume: 385.125
  Hydrophobic surface: 577.645  Hydrophilic surface: 108.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.